[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate

C59H66O22 — CID 126730774

IUPAC[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
SMILESCCCCCCCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)COC(=O)C(C)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C59H66O22/c1-9-10-11-12-13-22-31-71-54(68)59(8,36-76-55(69)57(6,32-72-50(64)42-23-14-18-27-46(42)78-38(2)60)33-73-51(65)43-24-15-19-28-47(43)79-39(3)61)37-77-56(70)58(7,34-74-52(66)44-25-16-20-29-48(44)80-40(4)62)35-75-53(67)45-26-17-21-30-49(45)81-41(5)63/h14-21,23-30H,9-13,22,31-37H2,1-8H3
InChIKeyIYIPWVBEAILAPK-UHFFFAOYSA-N
MW1127.15 g/mol
LogP8.12
Rot. Bonds30

About [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate

[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate (PubChem CID 126730774) has the molecular formula C59H66O22 and a molecular weight of 1127.15 g/mol. Its IUPAC name is [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
PubChem CID126730774
Molecular FormulaC59H66O22
Molecular Weight1127.15 g/mol
Exact Mass1126.40
IUPAC Name[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
SMILESCCCCCCCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)COC(=O)C(C)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C59H66O22/c1-9-10-11-12-13-22-31-71-54(68)59(8,36-76-55(69)57(6,32-72-50(64)42-23-14-18-27-46(42)78-38(2)60)33-73-51(65)43-24-15-19-28-47(43)79-39(3)61)37-77-56(70)58(7,34-74-52(66)44-25-16-20-29-48(44)80-40(4)62)35-75-53(67)45-26-17-21-30-49(45)81-41(5)63/h14-21,23-30H,9-13,22,31-37H2,1-8H3
InChIKeyIYIPWVBEAILAPK-UHFFFAOYSA-N
XLogP8.12
TPSA289.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.15
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
dodecyl 2-propanoyloxybenzoate
CID 173224376
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
butyl 2-nonoxybenzoate
CID 151830441
butyl 2-octoxybenzoate
CID 50943104
pentyl 2-propoxybenzoate
CID 70564677
decyl 2-aminooxybenzoate
CID 21423599
hexyl 2-butoxybenzoate
CID 70562326
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate?
The IUPAC name of [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate (CID 126730774) is [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate.
What is the SMILES notation for [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate?
The canonical SMILES for [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate is CCCCCCCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)COC(=O)C(C)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate?
The InChIKey is IYIPWVBEAILAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66O22/c1-9-10-11-12-13-22-31-71-54(68)59(8,36-76-55(69)57(6,32-72-50(64)42-23-14-18-27-46(42)78-38(2)60)33-73-51(65)43-24-15-19-28-47(43)79-39(3)61)37-77-56(70)58(7,34-74-52(66)44-25-16-20-29-48(44)80-40(4)62)35-75-53(67)45-26-17-21-30-49(45)81-41(5)63/h14-21,23-30H,9-13,22,31-37H2,1-8H3.
What are the key properties of [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate?
[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate has a molecular weight of 1127.15 g/mol, XLogP of 8.12, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate is sourced from PubChem (CID 126730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).